ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride

C25H34Cl2N6O4 — CID 10769076

IUPACethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride
SMILESCCOC(=O)C(Oc1ccc2c(c1)C[N+](=C(N)N)CC2)c1ccc(O[C@H]2CC[N+](=C(N)N)C2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H32N6O4.2ClH/c1-2-33-23(32)22(35-20-8-3-16-9-11-30(24(26)27)14-18(16)13-20)17-4-6-19(7-5-17)34-21-10-12-31(15-21)25(28)29;;/h3-8,13,21-22H,2,9-12,14-15H2,1H3,(H6,26,27,28,29);2*1H/t21-,22?;;/m0../s1
InChIKeyPYFIXBKSGZNROS-JIPKYUQLSA-N
MW553.49 g/mol
LogP-5.84
Rot. Bonds7

About ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride

ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride (PubChem CID 10769076) has the molecular formula C25H34Cl2N6O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride.

Molecular Properties

Compound Nameethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride
PubChem CID10769076
Molecular FormulaC25H34Cl2N6O4
Molecular Weight553.49 g/mol
Exact Mass552.20
IUPAC Nameethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride
SMILESCCOC(=O)C(Oc1ccc2c(c1)C[N+](=C(N)N)CC2)c1ccc(O[C@H]2CC[N+](=C(N)N)C2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H32N6O4.2ClH/c1-2-33-23(32)22(35-20-8-3-16-9-11-30(24(26)27)14-18(16)13-20)17-4-6-19(7-5-17)34-21-10-12-31(15-21)25(28)29;;/h3-8,13,21-22H,2,9-12,14-15H2,1H3,(H6,26,27,28,29);2*1H/t21-,22?;;/m0../s1
InChIKeyPYFIXBKSGZNROS-JIPKYUQLSA-N
XLogP-5.84
TPSA154.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 5-5.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride?
The IUPAC name of ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride (CID 10769076) is ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride.
What is the SMILES notation for ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride?
The canonical SMILES for ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride is CCOC(=O)C(Oc1ccc2c(c1)C[N+](=C(N)N)CC2)c1ccc(O[C@H]2CC[N+](=C(N)N)C2)cc1.[Cl-].[Cl-].
What is the InChIKey of ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride?
The InChIKey is PYFIXBKSGZNROS-JIPKYUQLSA-N. The full InChI is InChI=1S/C25H32N6O4.2ClH/c1-2-33-23(32)22(35-20-8-3-16-9-11-30(24(26)27)14-18(16)13-20)17-4-6-19(7-5-17)34-21-10-12-31(15-21)25(28)29;;/h3-8,13,21-22H,2,9-12,14-15H2,1H3,(H6,26,27,28,29);2*1H/t21-,22?;;/m0../s1.
What are the key properties of ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride?
ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride has a molecular weight of 553.49 g/mol, XLogP of -5.84, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate dichloride is sourced from PubChem (CID 10769076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).